A5018181593- Private Equity and Venture Capital
- Genomics and Phylogenetic Studies
- Identification and Quantification in Food
- Machine Learning in Materials Science
- Advanced Proteomics Techniques and Applications
- Scientific Computing and Data Management
- Machine Learning in Bioinformatics
Scripps Institution of Oceanography
2023-2024
The Herbert Wertheim UF Scripps Institute for Biomedical Innovation & Technology
2024
Scripps (United States)
2024
University of Bologna
2019
The correct localization of proteins in cell compartments is a key issue for their function. Particularly, mitochondrial are physiologically active different and aberrant contributes to the pathogenesis human pathologies. Many computational methods exist assign protein sequences subcellular such as nucleus, cytoplasm organelles. However, substantial lack experimental evidence public sequence databases hampered so far finer grain discrimination, including also intra-organelle compartments.We...
Cosolvent molecular dynamics (MD) are an increasingly popular form of simulations where small molecule cosolvents added to water-solvated protein systems. These can perform diverse target characterization tasks, including cryptic and allosteric pocket identification pharmacophore profiling, supplement suites enhanced sampling methods explore conformational landscapes. The behavior these systems is tied the used, so ability define complex mixtures critical in dictating outcome simulations....
Cosolvent molecular dynamics (MDs) are an increasingly popular form of simulations where small molecule cosolvents added to water-solvated protein systems. These can perform diverse target characterization tasks, including cryptic and allosteric pocket identification pharmacophore profiling supplement suites enhanced sampling methods explore conformational landscapes. The behavior these systems is tied the used, so ability define complex mixtures critical in dictating outcome simulations....
Virtual screening using molecular docking is now routinely used for the rapid evaluation of very large ligand libraries in early stage drug discovery. As size compound which can feasibly be screened grows, so do challenges result management and storage. Here we introduce Ringtail, a new Python tool AutoDock Suite efficient storage analysis virtual data based on portable SQLite databases. Ringtail designed to work with AutoDock-GPU Vina out-of-the-box. Its modular design also allows easy...